data_bmse011631 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011631 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011631 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011631 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011631 2 Christian Richter C. . bmse011631 3 Till Kuehn T. . bmse011631 4 Kamal Azzaoui K. . bmse011631 5 Marcel Blommers M. J.J. bmse011631 6 Rebecca 'Del Conte' R. . bmse011631 7 Marco Fragai M. . bmse011631 8 Nils Trieloff N. . bmse011631 9 Peter Schmieder P. . bmse011631 10 Marc Nazare M. . bmse011631 11 Edgar Specker E. . bmse011631 12 Vladimir Ivanov V. . bmse011631 13 Hartmut Oschkinat H. . bmse011631 14 Lucia Banci L. . bmse011631 15 Harald Schwalbe H. . bmse011631 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011631 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011631 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 14 bmse011631 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011631 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011631.sdf sdf na 'Structure Definition File' bmse011631 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011631 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sridhar Sreeramulu S. . bmse011631 1 2 Christian Richter C. . bmse011631 1 3 Till Kuehn T. . bmse011631 1 4 Kamal Azzaoui K. . bmse011631 1 5 Marcel Blommers M. J.J. bmse011631 1 6 Rebecca 'Del Conte' R. . bmse011631 1 7 Marco Fragai M. . bmse011631 1 8 Nils Trieloff N. . bmse011631 1 9 Peter Schmieder P. . bmse011631 1 10 Marc Nazare M. . bmse011631 1 11 Edgar Specker E. . bmse011631 1 12 Vladimir Ivanov V. . bmse011631 1 13 Hartmut Oschkinat H. . bmse011631 1 14 Lucia Banci L. . bmse011631 1 15 Harald Schwalbe H. . bmse011631 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011631 _Assembly.ID 1 _Assembly.Name 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Z223388508 1 $entity_1 yes native no no bmse011631 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z223388508 C1 C bmse011631 1 2 1 1 1 1 Z223388508 C2 C bmse011631 1 3 1 1 1 1 Z223388508 C3 C bmse011631 1 4 1 1 1 1 Z223388508 C4 C bmse011631 1 5 1 1 1 1 Z223388508 C5 C bmse011631 1 6 1 1 1 1 Z223388508 C6 C bmse011631 1 7 1 1 1 1 Z223388508 C7 C bmse011631 1 8 1 1 1 1 Z223388508 C8 C bmse011631 1 9 1 1 1 1 Z223388508 C9 C bmse011631 1 10 1 1 1 1 Z223388508 C10 C bmse011631 1 11 1 1 1 1 Z223388508 C11 C bmse011631 1 12 1 1 1 1 Z223388508 C12 C bmse011631 1 13 1 1 1 1 Z223388508 C13 C bmse011631 1 14 1 1 1 1 Z223388508 C14 C bmse011631 1 15 1 1 1 1 Z223388508 C15 C bmse011631 1 16 1 1 1 1 Z223388508 N16 N bmse011631 1 17 1 1 1 1 Z223388508 N17 N bmse011631 1 18 1 1 1 1 Z223388508 O18 O bmse011631 1 19 1 1 1 1 Z223388508 H19 H bmse011631 1 20 1 1 1 1 Z223388508 H20 H bmse011631 1 21 1 1 1 1 Z223388508 H21 H bmse011631 1 22 1 1 1 1 Z223388508 H22 H bmse011631 1 23 1 1 1 1 Z223388508 H23 H bmse011631 1 24 1 1 1 1 Z223388508 H24 H bmse011631 1 25 1 1 1 1 Z223388508 H25 H bmse011631 1 26 1 1 1 1 Z223388508 H26 H bmse011631 1 27 1 1 1 1 Z223388508 H27 H bmse011631 1 28 1 1 1 1 Z223388508 H28 H bmse011631 1 29 1 1 1 1 Z223388508 H29 H bmse011631 1 30 1 1 1 1 Z223388508 H30 H bmse011631 1 31 1 1 1 1 Z223388508 H31 H bmse011631 1 32 1 1 1 1 Z223388508 H32 H bmse011631 1 33 1 1 1 1 Z223388508 H33 H bmse011631 1 34 1 1 1 1 Z223388508 H34 H bmse011631 1 35 1 1 1 1 Z223388508 H35 H bmse011631 1 36 1 1 1 1 Z223388508 H36 H bmse011631 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011631 _Entity.ID 1 _Entity.Name 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z223388508 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 242.3162199999998 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z223388508 $chem_comp_1 bmse011631 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse011631 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011631 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse011631 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011631 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse011631 _Chem_comp.ID Z223388508 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H18N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-5,10,12,16H,6-9H2,1H3 _Chem_comp.Synonyms P7_G07 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C15H18N2O _Chem_comp.Formula_weight 242.3162199999998 _Chem_comp.Formula_mono_iso_wt_nat 242.141913206 _Chem_comp.Formula_mono_iso_wt_13C 257.19223577600013 _Chem_comp.Formula_mono_iso_wt_15N 244.135982992 _Chem_comp.Formula_mono_iso_wt_13C_15N 259.1863055620002 _Chem_comp.Image_file_name bmse011631.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011631.sdf _Chem_comp.Struct_file_format sdf loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(N1CCC(C2=CNC=3C=CC=CC32)CC1)C SMILES Bruker_TopSpin_FBS na bmse011631 Z223388508 CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011631 Z223388508 CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011631 Z223388508 CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 SMILES RDKit 2017.09.3 bmse011631 Z223388508 CC(=O)N1CCC(CC1)c1c[nH]c2c1cccc2 SMILES_CANONICAL OpenBabel 2.3.2 bmse011631 Z223388508 CC(=O)N1CCC(CC1)c1c[nH]c2c1cccc2 SMILES OpenBabel 2.3.2 bmse011631 Z223388508 InChI=1S/C15H18N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-5,10,12,16H,6-9H2,1H3 InChI OpenBabel 2.3.2 bmse011631 Z223388508 PRFIVCWVSORYRV-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011631 Z223388508 InChI=1S/C15H18N2O/c1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15/h2-5,10,12,16H,6-9H2,1H3 InChI ALATIS na bmse011631 Z223388508 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011631 Z223388508 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011631 Z223388508 C2 C N 0 yes 2 bmse011631 Z223388508 C3 C N 0 yes 3 bmse011631 Z223388508 C4 C N 0 yes 4 bmse011631 Z223388508 C5 C N 0 yes 5 bmse011631 Z223388508 C6 C N 0 no 6 bmse011631 Z223388508 C7 C N 0 no 7 bmse011631 Z223388508 C8 C N 0 no 8 bmse011631 Z223388508 C9 C N 0 no 9 bmse011631 Z223388508 C10 C N 0 yes 10 bmse011631 Z223388508 C11 C N 0 no 11 bmse011631 Z223388508 C12 C N 0 no 12 bmse011631 Z223388508 C13 C N 0 yes 13 bmse011631 Z223388508 C14 C N 0 yes 14 bmse011631 Z223388508 C15 C N 0 yes 15 bmse011631 Z223388508 N16 N N 0 yes 16 bmse011631 Z223388508 N17 N N 0 no 17 bmse011631 Z223388508 O18 O N 0 no 18 bmse011631 Z223388508 H19 H N 0 no 19 bmse011631 Z223388508 H20 H N 0 no 20 bmse011631 Z223388508 H21 H N 0 no 21 bmse011631 Z223388508 H22 H N 0 no 22 bmse011631 Z223388508 H23 H N 0 no 23 bmse011631 Z223388508 H24 H N 0 no 24 bmse011631 Z223388508 H25 H N 0 no 25 bmse011631 Z223388508 H26 H N 0 no 26 bmse011631 Z223388508 H27 H N 0 no 27 bmse011631 Z223388508 H28 H N 0 no 28 bmse011631 Z223388508 H29 H N 0 no 29 bmse011631 Z223388508 H30 H N 0 no 30 bmse011631 Z223388508 H31 H N 0 no 31 bmse011631 Z223388508 H32 H N 0 no 32 bmse011631 Z223388508 H33 H N 0 no 33 bmse011631 Z223388508 H34 H N 0 no 34 bmse011631 Z223388508 H35 H N 0 no 35 bmse011631 Z223388508 H36 H N 0 no 36 bmse011631 Z223388508 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C15 C1 bmse011631 Z223388508 author C17 C2 bmse011631 Z223388508 author C18 C3 bmse011631 Z223388508 author C14 C4 bmse011631 Z223388508 author C16 C5 bmse011631 Z223388508 author C12 C6 bmse011631 Z223388508 author C13 C7 bmse011631 Z223388508 author C10 C8 bmse011631 Z223388508 author C9 C9 bmse011631 Z223388508 author C2 C10 bmse011631 Z223388508 author C6 C11 bmse011631 Z223388508 author C8 C12 bmse011631 Z223388508 author C5 C13 bmse011631 Z223388508 author C1 C14 bmse011631 Z223388508 author C7 C15 bmse011631 Z223388508 author N3 N16 bmse011631 Z223388508 author N4 N17 bmse011631 Z223388508 author O11 O18 bmse011631 Z223388508 author H31 H19 bmse011631 Z223388508 author H32 H20 bmse011631 Z223388508 author H33 H21 bmse011631 Z223388508 author H35 H22 bmse011631 Z223388508 author H36 H23 bmse011631 Z223388508 author H30 H24 bmse011631 Z223388508 author H34 H25 bmse011631 Z223388508 author H26 H26 bmse011631 Z223388508 author H27 H27 bmse011631 Z223388508 author H28 H28 bmse011631 Z223388508 author H29 H29 bmse011631 Z223388508 author H24 H30 bmse011631 Z223388508 author H25 H31 bmse011631 Z223388508 author H22 H32 bmse011631 Z223388508 author H23 H33 bmse011631 Z223388508 author H19 H34 bmse011631 Z223388508 author H21 H35 bmse011631 Z223388508 author H20 H36 bmse011631 Z223388508 ALATIS C1 C1 bmse011631 Z223388508 ALATIS C2 C2 bmse011631 Z223388508 ALATIS C3 C3 bmse011631 Z223388508 ALATIS C4 C4 bmse011631 Z223388508 ALATIS C5 C5 bmse011631 Z223388508 ALATIS C6 C6 bmse011631 Z223388508 ALATIS C7 C7 bmse011631 Z223388508 ALATIS C8 C8 bmse011631 Z223388508 ALATIS C9 C9 bmse011631 Z223388508 ALATIS C10 C10 bmse011631 Z223388508 ALATIS C11 C11 bmse011631 Z223388508 ALATIS C12 C12 bmse011631 Z223388508 ALATIS C13 C13 bmse011631 Z223388508 ALATIS C14 C14 bmse011631 Z223388508 ALATIS C15 C15 bmse011631 Z223388508 ALATIS N16 N16 bmse011631 Z223388508 ALATIS N17 N17 bmse011631 Z223388508 ALATIS O18 O18 bmse011631 Z223388508 ALATIS H19 H19 bmse011631 Z223388508 ALATIS H20 H20 bmse011631 Z223388508 ALATIS H21 H21 bmse011631 Z223388508 ALATIS H22 H22 bmse011631 Z223388508 ALATIS H23 H23 bmse011631 Z223388508 ALATIS H24 H24 bmse011631 Z223388508 ALATIS H25 H25 bmse011631 Z223388508 ALATIS H26 H26 bmse011631 Z223388508 ALATIS H27 H27 bmse011631 Z223388508 ALATIS H28 H28 bmse011631 Z223388508 ALATIS H29 H29 bmse011631 Z223388508 ALATIS H30 H30 bmse011631 Z223388508 ALATIS H31 H31 bmse011631 Z223388508 ALATIS H32 H32 bmse011631 Z223388508 ALATIS H33 H33 bmse011631 Z223388508 ALATIS H34 H34 bmse011631 Z223388508 ALATIS H35 H35 bmse011631 Z223388508 ALATIS H36 H36 bmse011631 Z223388508 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C2 C3 yes N 1 bmse011631 Z223388508 2 covalent AROM C2 C4 yes N 2 bmse011631 Z223388508 3 covalent AROM C3 C5 yes N 3 bmse011631 Z223388508 4 covalent AROM C4 C13 yes N 4 bmse011631 Z223388508 5 covalent AROM C5 C15 yes N 5 bmse011631 Z223388508 6 covalent AROM C10 C14 yes N 6 bmse011631 Z223388508 7 covalent AROM C13 C14 yes N 7 bmse011631 Z223388508 8 covalent AROM C15 C13 yes N 8 bmse011631 Z223388508 9 covalent AROM C15 N16 yes N 9 bmse011631 Z223388508 10 covalent AROM N16 C10 yes N 10 bmse011631 Z223388508 11 carbonyl DOUB O18 C11 no N 11 bmse011631 Z223388508 12 covalent SING C1 C11 no N 12 bmse011631 Z223388508 13 covalent SING C1 H19 no N 13 bmse011631 Z223388508 14 covalent SING C1 H20 no N 14 bmse011631 Z223388508 15 covalent SING C1 H21 no N 15 bmse011631 Z223388508 16 covalent SING C2 H22 no N 16 bmse011631 Z223388508 17 covalent SING C3 H23 no N 17 bmse011631 Z223388508 18 covalent SING C4 H24 no N 18 bmse011631 Z223388508 19 covalent SING C5 H25 no N 19 bmse011631 Z223388508 20 covalent SING C6 C12 no N 20 bmse011631 Z223388508 21 covalent SING C6 H26 no N 21 bmse011631 Z223388508 22 covalent SING C6 H27 no N 22 bmse011631 Z223388508 23 covalent SING C7 C12 no N 23 bmse011631 Z223388508 24 covalent SING C7 H28 no N 24 bmse011631 Z223388508 25 covalent SING C7 H29 no N 25 bmse011631 Z223388508 26 covalent SING C8 C6 no N 26 bmse011631 Z223388508 27 covalent SING C8 N17 no N 27 bmse011631 Z223388508 28 covalent SING C8 H30 no N 28 bmse011631 Z223388508 29 covalent SING C8 H31 no N 29 bmse011631 Z223388508 30 covalent SING C9 C7 no N 30 bmse011631 Z223388508 31 covalent SING C9 H32 no N 31 bmse011631 Z223388508 32 covalent SING C9 H33 no N 32 bmse011631 Z223388508 33 covalent SING C10 H34 no N 33 bmse011631 Z223388508 34 amide SING C11 N17 no N 34 bmse011631 Z223388508 35 covalent SING C12 C14 no N 35 bmse011631 Z223388508 36 covalent SING C12 H35 no N 36 bmse011631 Z223388508 37 covalent SING N16 H36 no N 37 bmse011631 Z223388508 38 covalent SING N17 C9 no N 38 bmse011631 Z223388508 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011631 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z223388508 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011631 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011631 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011631 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011631 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011631 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011631 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011631 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse011631 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 ? pH bmse011631 1 pressure 1 . atm bmse011631 1 temperature 298 0.1 K bmse011631 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011631 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011631 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011631 1 'peak picking' bmse011631 1 processing bmse011631 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011631 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011631 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $spectrometer_Bruker bmse011631 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011631 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011631 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011631 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011631 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011631 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011631 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011631 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011631 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011631 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011631 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011631 1 2 bmse011631 1 3 bmse011631 1 4 bmse011631 1 5 bmse011631 1 6 bmse011631 1 7 bmse011631 1 8 bmse011631 1 9 bmse011631 1 10 bmse011631 1 11 bmse011631 1 13 bmse011631 1 14 bmse011631 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.8363 10_m_Q1 bmse011631 1 2 1 3.1263 8_m bmse011631 1 3 1 1.5694 13_m bmse011631 1 4 1 3.9537 10_m bmse011631 1 5 1 3.2776 9_m bmse011631 1 6 1 4.6500 SUP bmse011631 1 7 1 2.0708 12,15_m bmse011631 1 8 1 7.6720 2_d_Q3 bmse011631 1 9 1 2.6024 DMSO bmse011631 1 10 1 1.6614 13_m bmse011631 1 11 1 7.0782 17_dd_Q2 bmse011631 1 12 1 7.4307 14_d bmse011631 1 13 1 7.1553 16,18_m bmse011631 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 5.6780 bmse011631 1 2 2 1 3.4601 bmse011631 1 3 3 1 6.0364 bmse011631 1 4 4 1 2.8427 bmse011631 1 5 5 1 4.8417 bmse011631 1 6 6 1 0.0000 bmse011631 1 7 7 1 96.8639 bmse011631 1 8 8 1 8.0329 bmse011631 1 9 9 1 1.9532 bmse011631 1 10 10 1 6.0364 bmse011631 1 11 11 1 7.3726 bmse011631 1 12 11 1 7.3726 bmse011631 1 13 12 1 8.0329 bmse011631 1 14 13 1 57.6923 bmse011631 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011631 1 2 bmse011631 1 3 bmse011631 1 4 bmse011631 1 5 bmse011631 1 6 bmse011631 1 7 bmse011631 1 8 bmse011631 1 9 bmse011631 1 10 bmse011631 1 11 bmse011631 1 12 bmse011631 1 13 bmse011631 1 14 bmse011631 1 15 bmse011631 1 16 bmse011631 1 17 bmse011631 1 18 bmse011631 1 19 bmse011631 1 20 bmse011631 1 21 bmse011631 1 22 bmse011631 1 23 bmse011631 1 24 bmse011631 1 25 bmse011631 1 26 bmse011631 1 27 bmse011631 1 28 bmse011631 1 29 bmse011631 1 30 bmse011631 1 31 bmse011631 1 32 bmse011631 1 33 bmse011631 1 34 bmse011631 1 35 bmse011631 1 36 bmse011631 1 37 bmse011631 1 38 bmse011631 1 39 bmse011631 1 40 bmse011631 1 41 bmse011631 1 42 bmse011631 1 43 bmse011631 1 44 bmse011631 1 45 bmse011631 1 46 bmse011631 1 47 bmse011631 1 48 bmse011631 1 49 bmse011631 1 50 bmse011631 1 51 bmse011631 1 52 bmse011631 1 53 bmse011631 1 54 bmse011631 1 55 bmse011631 1 56 bmse011631 1 57 bmse011631 1 58 bmse011631 1 59 bmse011631 1 60 bmse011631 1 61 bmse011631 1 62 bmse011631 1 63 bmse011631 1 64 bmse011631 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 2.8599 bmse011631 1 2 1 2.8557 bmse011631 1 3 1 2.8385 bmse011631 1 4 1 2.8341 bmse011631 1 5 1 2.8170 bmse011631 1 6 1 2.8126 bmse011631 1 7 1 3.1522 bmse011631 1 8 1 3.1460 bmse011631 1 9 1 3.1399 bmse011631 1 10 1 3.1322 bmse011631 1 11 1 3.1262 bmse011631 1 12 1 3.1201 bmse011631 1 13 1 3.1197 bmse011631 1 14 1 3.1126 bmse011631 1 15 1 3.1064 bmse011631 1 16 1 3.1003 bmse011631 1 17 1 1.6046 bmse011631 1 18 1 1.5976 bmse011631 1 19 1 1.5831 bmse011631 1 20 1 1.5765 bmse011631 1 21 1 1.5622 bmse011631 1 22 1 1.5554 bmse011631 1 23 1 1.5413 bmse011631 1 24 1 1.5342 bmse011631 1 25 1 3.9679 bmse011631 1 26 1 3.9652 bmse011631 1 27 1 3.9620 bmse011631 1 28 1 3.9580 bmse011631 1 29 1 3.9454 bmse011631 1 30 1 3.9421 bmse011631 1 31 1 3.9395 bmse011631 1 32 1 3.3018 bmse011631 1 33 1 3.2974 bmse011631 1 34 1 3.2793 bmse011631 1 35 1 3.2756 bmse011631 1 36 1 3.2699 bmse011631 1 37 1 3.2578 bmse011631 1 38 1 3.2534 bmse011631 1 39 1 4.6500 bmse011631 1 40 1 2.1515 bmse011631 1 41 1 1.9901 bmse011631 1 42 1 7.6653 bmse011631 1 43 1 7.6787 bmse011631 1 44 1 2.5959 bmse011631 1 45 1 2.5996 bmse011631 1 46 1 2.6025 bmse011631 1 47 1 2.6055 bmse011631 1 48 1 2.6089 bmse011631 1 49 1 1.6966 bmse011631 1 50 1 1.6896 bmse011631 1 51 1 1.6752 bmse011631 1 52 1 1.6686 bmse011631 1 53 1 1.6543 bmse011631 1 54 1 1.6477 bmse011631 1 55 1 1.6332 bmse011631 1 56 1 1.6262 bmse011631 1 57 1 7.0905 bmse011631 1 58 1 7.0780 bmse011631 1 59 1 7.0780 bmse011631 1 60 1 7.0659 bmse011631 1 61 1 7.4240 bmse011631 1 62 1 7.4374 bmse011631 1 63 1 7.2034 bmse011631 1 64 1 7.1072 bmse011631 1 stop_ save_